SCF error about cholesky decomposition failed

luju... at gmail.com luju... at gmail.com
Tue Nov 28 12:52:44 CET 2017


Dear all experts,
    I encoutered a SCF problem when doing MD in CP2K. The error information 
is: Cholesky decomposition failed. Matrix ill conditioned? This error 
occurs in the SCF process. What is the reason of this problem? And How can 
I solve this problem?
    Best regards,
    Junbo
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